GENERAL INFO

Title: 000188041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.854511091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 1.6574 0.0001 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0611 -70.8179 -81.3016 -8.3535 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -919.854522384 Eh
Zero-point correction 0.138711 Eh
Thermal correction to Energy 0.148214 Eh
Thermal correction to Enthalpy 0.149158 Eh
Thermal correction to Gibbs Free Energy 0.103559 Eh
Sum of electronic and zero-point Energies -919.715811 Eh
Sum of electronic and thermal Energies -919.706308 Eh
Sum of electronic and thermal Enthalpies -919.705364 Eh
Sum of electronic and thermal Free Energies -919.750963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6780 0.1826 0.0001 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3242 -59.8948 -81.3020 -7.0819 0.0004 0.0004

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